PubChemLite - Tg(a-25:0/10:0/a-17:0)[rac] (C55H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C55H106O6/c1-6-9-10-11-28-37-42-47-55(58)61-52(49-60-54(57)46-41-36-32-27-23-22-25-30-34-39-44-51(5)8-3)48-59-53(56)45-40-35-31-26-21-19-17-15-13-12-14-16-18-20-24-29-33-38-43-50(4)7-2/h50-52H,6-49H2,1-5H3/t50?,51?,52-/m0/s1

InChIKey

UQBHPLRIHXIFCF-DILADQALSA-N

Compound name

[(2S)-2-decanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	863.80623	317.6
[M+Na]+	885.78817	321.7
[M-H]-	861.79167	302.9
[M+NH4]+	880.83277	327.7
[M+K]+	901.76211	332.0
[M+H-H2O]+	845.79621	319.1
[M+HCOO]-	907.79715	307.7
[M+CH3COO]-	921.81280	314.9
[M+Na-2H]-	883.77362	296.6
[M]+	862.79840	320.1
[M]-	862.79950	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

863.80623

317.6

[M+Na]+

885.78817

321.7

[M-H]-

861.79167

302.9

[M+NH4]+

880.83277

327.7

[M+K]+

901.76211

332.0

[M+H-H2O]+

845.79621

319.1

[M+HCOO]-

907.79715

307.7

[M+CH3COO]-

921.81280

314.9

[M+Na-2H]-

883.77362

296.6

[M]+

862.79840

320.1

[M]-

862.79950

320.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(a-25:0/10:0/a-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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